| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.556 | 0.154 | -0.548 | True |
| 2 | 0.154 | 17.201 | 0.157 | True |
| 3 | -0.549 | 0.157 | 17.029 | True |
| Lengths: | 16.566 | 17.203 | 17.039 |
| Angles: | 88.969 | 93.736 | 88.973 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 3 |
| Total energy | -594.198 eV |
| Maximum force | 0.514 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.654 months |
| Items | |
|---|---|
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | C60H18 |
| Number of atoms | 78 |
| Periodic boundary conditions | [ True True True] |
| perms_num | 1 |
| Random (unique) ID | c097359e11b1d069623343ef8057f7ed |
| Username | mse-gucc |
| Volume of unit cell | 4843.699 Ang3 |